ChemSpider 2D Image | 2-(Hydroxymethyl)-5-{1-hydroxy-2-[(7-{3-[3-(methylsulfonyl)phenyl]propoxy}heptyl)amino]ethyl}phenol | C26H39NO6S

2-(Hydroxymethyl)-5-{1-hydroxy-2-[(7-{3-[3-(methylsulfonyl)phenyl]propoxy}heptyl)amino]ethyl}phenol

  • Molecular FormulaC26H39NO6S
  • Average mass493.656 Da
  • Monoisotopic mass493.249817 Da
  • ChemSpider ID8316912

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Benzenedimethanol, 3-hydroxy-α1-[[[7-[3-[3-(methylsulfonyl)phenyl]propoxy]heptyl]amino]methyl]- [ACD/Index Name]
2-(Hydroxymethyl)-5-{1-hydroxy-2-[(7-{3-[3-(methylsulfonyl)phenyl]propoxy}heptyl)amino]ethyl}phenol [ACD/IUPAC Name]
2-(Hydroxymethyl)-5-{1-hydroxy-2-[(7-{3-[3-(methylsulfonyl)phenyl]propoxy}heptyl)amino]ethyl}phenol [German] [ACD/IUPAC Name]
2-(Hydroxyméthyl)-5-{1-hydroxy-2-[(7-{3-[3-(méthylsulfonyl)phényl]propoxy}heptyl)amino]éthyl}phénol [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 712.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 384.5±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.07
Polar Surface Area: 124 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 415.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-019  (Modified Grain method)
    Subcooled liquid VP: 3.72E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.2
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1990.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -19.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8069
   Biowin2 (Non-Linear Model)     :   0.0692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5187
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.96E-014 Pa (3.72E-016 mm Hg)
  Log Koa (Koawin est  ): 22.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+007 
       Octanol/air (Koa) model:  5.46E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.6934 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5607
      Log Koc:  3.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.741 (BCF = 5.502)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.251E+018  hours   (9.378E+016 days)
    Half-Life from Model Lake : 2.455E+019  hours   (1.023E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29e-005       1.15         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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